NCID-ZINC01723559

MMsINC code: MMs02347811

• Type: Neutral
• Formula: C₂₁H₃₀O₅
• SMILES: OC1(CCC2(O)C3C(CCC12C)C1(C(=CC(=O)CC1)CC3)C)C(=O)CO
• InChI: InChI=1/C21H30O5/c1-18-7-5-14(23)11-13(18)3-4-16-15(18)6-8-19(2)20(16,25)9-10-21(19,26)17(24)12-22/h11,15-16,22,25-26H,3-10,12H2,1-2H3/t15-,16+,18-,19+,20-,21-/m1/s1

Potential Energy
Epot(MMFF94)=180.934 kcal/mol

MOE's Descriptors

Physical Properties

• Molecular Weight: 362.466 g/mol
• logS: -3.37366
• SlogP: 1.9257
• Reactive groups: 1

Topological Properties

• Globularity: 0.174192
• Sterimol/B1: 1.969
• Sterimol/B2: 3.63966
• Sterimol/B3: 4.89755
• Sterimol/B4: 6.17923
• Sterimol/L: 15.8068

Surface and Volume Properties

• Accessible surface: 535.099
• Positive charged surface: 366.838
• Negative charged surface: 168.261
• Volume: 346.125
• Hydrophobic surface: 343.866
• Hydrophilic surface: 191.233

Pharmacophoric Properties

• Hydrogen bond donors: 3
• Hydrogen bond acceptors: 5
• Acid groups: 0
• Basic groups: 0
• Chiral centers: 6

Drug- and Lead-like Properties

• Lipinski's drug-like rule: 1
• Violations of Lipinski's rule: 0
• Oprea's lead like rule: 1